کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5186375 1381102 2006 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Polymers and oligomers derived from pyrrole and N-hydroxymethylpyrrole: A theoretical analysis of the structural and electronic properties
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Polymers and oligomers derived from pyrrole and N-hydroxymethylpyrrole: A theoretical analysis of the structural and electronic properties
چکیده انگلیسی

This work reports a theoretical investigation about the structural and electronic properties of polymers constituted by pyrrole and N-hydroxymethylpyrrole in both neutral and p-doped states. Ab initio quantum mechanical calculations were performed on neutral and positively charged oligomers to evaluate the bond length alternation pattern in the π-system, the molecular conformation, the π-π* transition energies and the ionization potential. Results, which have been extrapolated to infinite polymer chains, allow analyze the influence of N-hydroxyalkylation of polypyrrole on these properties.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Polymer - Volume 47, Issue 9, 19 April 2006, Pages 3257-3262
نویسندگان
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